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NaHgClF2

Alexandria ALEX

Alex-ID: agm004998664 · Space group: P2_1/m (#11)

Basic Information

Formula
NaHgClF2
Alex-ID
agm004998664
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
205.18
ų
Cell a
4.4254
Å
Cell b
6.2976
Å
Cell c
7.7215
Å
α angle
72.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHgClF2
Na
2.00 · 20.0%
Hg
2.00 · 20.0%
Cl
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-1.9540
eV/atom
Corrected total energy
-31.0898
eV
Raw total energy
-31.0898
eV

Electronic Structure

Indirect band gap
2.3760
eV
Direct band gap
2.4838
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

NaHgF3 HgCl2 NaF

Computed at

2022-07-04 06:19:45.060286

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004998664).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004998664
data_agm004998664
_cell_length_a     4.42535
_cell_length_b     6.29756
_cell_length_c     7.72149
_cell_angle_alpha  72.45852
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.18312
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.75000 0.15659 0.57069 1.00000
  Na2 Na 0.25000 0.84341 0.42931 1.00000
  Hg1 Hg 0.25000 0.80888 0.91154 1.00000
  Hg2 Hg 0.75000 0.19112 0.08846 1.00000
  Cl1 Cl 0.75000 0.49829 0.21184 1.00000
  Cl2 Cl 0.25000 0.50171 0.78816 1.00000
  F1 F 0.75000 0.01446 0.88358 1.00000
  F2 F 0.25000 0.98554 0.11642 1.00000
  F3 F 0.25000 0.06917 0.61259 1.00000
  F4 F 0.75000 0.93083 0.38741 1.00000
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